methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C18H18N4O3S2 — CID 2659456

IUPACmethyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1
InChIInChI=1S/C18H18N4O3S2/c1-10-8-14(15(23)9-26-18-21-20-17(19)27-18)11(2)22(10)13-6-4-12(5-7-13)16(24)25-3/h4-8H,9H2,1-3H3,(H2,19,20)
InChIKeyVGCUENUDUMOWSH-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.29
Rot. Bonds6

About methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 2659456) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID2659456
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Namemethyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1
InChIInChI=1S/C18H18N4O3S2/c1-10-8-14(15(23)9-26-18-21-20-17(19)27-18)11(2)22(10)13-6-4-12(5-7-13)16(24)25-3/h4-8H,9H2,1-3H3,(H2,19,20)
InChIKeyVGCUENUDUMOWSH-UHFFFAOYSA-N
XLogP3.29
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 2659456) is methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is VGCUENUDUMOWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-10-8-14(15(23)9-26-18-21-20-17(19)27-18)11(2)22(10)13-6-4-12(5-7-13)16(24)25-3/h4-8H,9H2,1-3H3,(H2,19,20).
What are the key properties of methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 402.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 2659456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).